methyl 5-hydroxy-2-(phenylmethoxycarbonylamino)-5-propyldodec-3-enoate

C24H37NO5 — CID 75108304

IUPACmethyl 5-hydroxy-2-(phenylmethoxycarbonylamino)-5-propyldodec-3-enoate
SMILESCCCCCCCC(O)(C=CC(NC(=O)OCc1ccccc1)C(=O)OC)CCC
InChIInChI=1S/C24H37NO5/c1-4-6-7-8-12-17-24(28,16-5-2)18-15-21(22(26)29-3)25-23(27)30-19-20-13-10-9-11-14-20/h9-11,13-15,18,21,28H,4-8,12,16-17,19H2,1-3H3,(H,25,27)
InChIKeyMXSKIFGNPFXQFN-UHFFFAOYSA-N
MW419.56 g/mol
LogP4.90
Rot. Bonds14

About methyl 5-hydroxy-2-(phenylmethoxycarbonylamino)-5-propyldodec-3-enoate

methyl 5-hydroxy-2-(phenylmethoxycarbonylamino)-5-propyldodec-3-enoate (PubChem CID 75108304) has the molecular formula C24H37NO5 and a molecular weight of 419.56 g/mol. Its IUPAC name is methyl 5-hydroxy-2-(phenylmethoxycarbonylamino)-5-propyldodec-3-enoate.

Molecular Properties

Compound Namemethyl 5-hydroxy-2-(phenylmethoxycarbonylamino)-5-propyldodec-3-enoate
PubChem CID75108304
Molecular FormulaC24H37NO5
Molecular Weight419.56 g/mol
Exact Mass419.27
IUPAC Namemethyl 5-hydroxy-2-(phenylmethoxycarbonylamino)-5-propyldodec-3-enoate
SMILESCCCCCCCC(O)(C=CC(NC(=O)OCc1ccccc1)C(=O)OC)CCC
InChIInChI=1S/C24H37NO5/c1-4-6-7-8-12-17-24(28,16-5-2)18-15-21(22(26)29-3)25-23(27)30-19-20-13-10-9-11-14-20/h9-11,13-15,18,21,28H,4-8,12,16-17,19H2,1-3H3,(H,25,27)
InChIKeyMXSKIFGNPFXQFN-UHFFFAOYSA-N
XLogP4.90
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.56
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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CID 10924709
methyl (E,2S)-4-(2-methoxyphenyl)-2-(phenylmethoxycarbonylamino)but-3-enoate
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dibenzyl 2-hexyl-2-nonylpropanedioate
CID 70122186
methyl (2S)-2-[[(2R)-2-(phenylmethoxycarbonylamino)hexanoyl]amino]hexanoate
CID 91746288
octyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 91699627
pentadecyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 91699643
benzyl N-[(2S,3R)-2-methyl-1-oxodecan-3-yl]carbamate
CID 10757993
benzyl N-[(E)-heptadec-5-en-2-yl]carbamate
CID 102196542
heptyl 2-(phenylmethoxycarbonylamino)pent-4-enoate
CID 91699712
benzyl N-[1-oxo-1-(undecylamino)propan-2-yl]carbamate
CID 135363968
benzyl N-[(E)-tridec-7-en-6-yl]carbamate
CID 102473068
methyl (2S)-4-hexylsulfinyl-2-(phenylmethoxycarbonylamino)butanoate
CID 101477331

Frequently Asked Questions

What is the IUPAC name of methyl 5-hydroxy-2-(phenylmethoxycarbonylamino)-5-propyldodec-3-enoate?
The IUPAC name of methyl 5-hydroxy-2-(phenylmethoxycarbonylamino)-5-propyldodec-3-enoate (CID 75108304) is methyl 5-hydroxy-2-(phenylmethoxycarbonylamino)-5-propyldodec-3-enoate.
What is the SMILES notation for methyl 5-hydroxy-2-(phenylmethoxycarbonylamino)-5-propyldodec-3-enoate?
The canonical SMILES for methyl 5-hydroxy-2-(phenylmethoxycarbonylamino)-5-propyldodec-3-enoate is CCCCCCCC(O)(C=CC(NC(=O)OCc1ccccc1)C(=O)OC)CCC.
What is the InChIKey of methyl 5-hydroxy-2-(phenylmethoxycarbonylamino)-5-propyldodec-3-enoate?
The InChIKey is MXSKIFGNPFXQFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37NO5/c1-4-6-7-8-12-17-24(28,16-5-2)18-15-21(22(26)29-3)25-23(27)30-19-20-13-10-9-11-14-20/h9-11,13-15,18,21,28H,4-8,12,16-17,19H2,1-3H3,(H,25,27).
What are the key properties of methyl 5-hydroxy-2-(phenylmethoxycarbonylamino)-5-propyldodec-3-enoate?
methyl 5-hydroxy-2-(phenylmethoxycarbonylamino)-5-propyldodec-3-enoate has a molecular weight of 419.56 g/mol, XLogP of 4.90, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-hydroxy-2-(phenylmethoxycarbonylamino)-5-propyldodec-3-enoate is sourced from PubChem (CID 75108304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).